Molecule card · MolClass #27893

56320888

56320888: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 56320888Antifungal Pump Inhibitors · compound_name
MolClass ID: 27893
InChIKey: UURAUHCOJAIIRQ-OTIUGTKVSA-N
Canonical SMILES: CCN(CC)CCSCC(=O)OC2CC(C)(C=C)C(O)C(C)C13(CCC(=O)C3(C2(C)(C(C)CC1)))
Standard InChI: InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3/t19?,20-,22+,24-,25-,26+,27-,28-/m0/s1
Stored Murcko scaffold: [CH]1CCC23CCCCCC(CCC2)C13

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 493.744 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.884; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 56320888